2-(2-aminopyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 628353
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2c(nc(c1)c1cnc(nc1)N)c(cc(c2)C)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(nc2c1cc(C)cc2C)c1cnc(nc1)N)C)C
• InChI: InChI=1S/C21H26N6O/c1-13-8-14(2)19-16(9-13)17(20(28)27(5)7-6-26(3)4)10-18(25-19)15-11-23-21(22)24-12-15/h8-12H,6-7H2,1-5H3,(H2,22,23,24)
• InChIKey: OSKXGGQCTJLLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N,6,8-trimethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N,6,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.32733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4216744
• LogD (pH = 7.4): 1.3344144
• Log P: 2.4338057
• 摩尔折射率: 113.0275 cm^3
• 极化性: 44.37994 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5